ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate

C22H26BrNO5 — CID 43910727

IUPACethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc(Br)ccc1OCCOC
InChIInChI=1S/C22H26BrNO5/c1-3-28-21(25)11-12-24(16-17-7-5-4-6-8-17)22(26)19-15-18(23)9-10-20(19)29-14-13-27-2/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyMDOVOOQXAOVMHE-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.07
Rot. Bonds11

About ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate

ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate (PubChem CID 43910727) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate
PubChem CID43910727
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Nameethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc(Br)ccc1OCCOC
InChIInChI=1S/C22H26BrNO5/c1-3-28-21(25)11-12-24(16-17-7-5-4-6-8-17)22(26)19-15-18(23)9-10-20(19)29-14-13-27-2/h4-10,15H,3,11-14,16H2,1-2H3
InChIKeyMDOVOOQXAOVMHE-UHFFFAOYSA-N
XLogP4.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate
CID 43910716
N-benzyl-N-[2-[benzyl-[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046888
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
N-(3-amino-3-oxopropyl)-5-bromo-2-ethoxy-N-(2-phenylethyl)benzamide
CID 54789789
3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate
CID 157099227
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
CID 4989631
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
5-bromo-N-(2-methoxyethyl)-2-(2-phenylethoxy)benzamide
CID 17046177
ethyl 3-[benzyl(thiophene-2-carbonyl)amino]propanoate
CID 43910590
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate (CID 43910727) is ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc(Br)ccc1OCCOC.
What is the InChIKey of ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate?
The InChIKey is MDOVOOQXAOVMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-3-28-21(25)11-12-24(16-17-7-5-4-6-8-17)22(26)19-15-18(23)9-10-20(19)29-14-13-27-2/h4-10,15H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate?
ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate has a molecular weight of 464.36 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate is sourced from PubChem (CID 43910727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).